1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C28H29F4N7O3 — CID 23652470

IUPAC1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(C)c2)c2c(N)ncnn2c1CN1CCOCC1
InChIInChI=1S/C28H29F4N7O3/c1-16-11-17(3-6-21(16)36-27(40)37-22-12-18(28(30,31)32)4-5-20(22)29)24-19(14-41-2)23(13-38-7-9-42-10-8-38)39-25(24)26(33)34-15-35-39/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,33,34,35)(H2,36,37,40)
InChIKeyFSNPMZFGLGHOJJ-UHFFFAOYSA-N
MW587.58 g/mol
LogP5.07
Rot. Bonds7

About 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23652470) has the molecular formula C28H29F4N7O3 and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23652470
Molecular FormulaC28H29F4N7O3
Molecular Weight587.58 g/mol
Exact Mass587.23
IUPAC Name1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(C)c2)c2c(N)ncnn2c1CN1CCOCC1
InChIInChI=1S/C28H29F4N7O3/c1-16-11-17(3-6-21(16)36-27(40)37-22-12-18(28(30,31)32)4-5-20(22)29)24-19(14-41-2)23(13-38-7-9-42-10-8-38)39-25(24)26(33)34-15-35-39/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,33,34,35)(H2,36,37,40)
InChIKeyFSNPMZFGLGHOJJ-UHFFFAOYSA-N
XLogP5.07
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23652470) is 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(C)c2)c2c(N)ncnn2c1CN1CCOCC1.
What is the InChIKey of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FSNPMZFGLGHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O3/c1-16-11-17(3-6-21(16)36-27(40)37-22-12-18(28(30,31)32)4-5-20(22)29)24-19(14-41-2)23(13-38-7-9-42-10-8-38)39-25(24)26(33)34-15-35-39/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,33,34,35)(H2,36,37,40).
What are the key properties of 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 587.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(methoxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23652470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).